N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
C63H75Cl3F3N15O12S6 — CID 158970755
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
SMILESC.C.C.CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cc(-c3cnn(CCO)c3)cs2)NS1(=O)=O.CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2cc(-c3cnn(CCO)c3)cs2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(-c3cnn(CCO)c3)cs2)NS1(=O)=O
InChIInChI=1S/3C20H21ClFN5O4S2.3CH4/c3*1-26-18(20(29)24-14-2-3-16(22)15(21)7-14)8-17(25-33(26,30)31)19-6-12(11-32-19)13-9-23-27(10-13)4-5-28;;;/h3*2-3,6-7,9-11,17-18,25,28H,4-5,8H2,1H3,(H,24,29);3*1H4/t2*17-,18+;;;;/m10..../s1
InChIKeyJNUBOIODQUXJIC-GRJPVKDRSA-N
MW1590.14 g/mol
LogP9.75
Rot. Bonds18
About N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane (PubChem CID 158970755) has the molecular formula C63H75Cl3F3N15O12S6 and a molecular weight of 1590.14 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane.
Molecular Properties
| Compound Name | N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane |
|---|---|
| PubChem CID | 158970755 |
| Molecular Formula | C63H75Cl3F3N15O12S6 |
| Molecular Weight | 1590.14 g/mol |
| Exact Mass | 1587.31 |
| IUPAC Name | N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane |
| SMILES | C.C.C.CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cc(-c3cnn(CCO)c3)cs2)NS1(=O)=O.CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2cc(-c3cnn(CCO)c3)cs2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(-c3cnn(CCO)c3)cs2)NS1(=O)=O |
| InChI | InChI=1S/3C20H21ClFN5O4S2.3CH4/c3*1-26-18(20(29)24-14-2-3-16(22)15(21)7-14)8-17(25-33(26,30)31)19-6-12(11-32-19)13-9-23-27(10-13)4-5-28;;;/h3*2-3,6-7,9-11,17-18,25,28H,4-5,8H2,1H3,(H,24,29);3*1H4/t2*17-,18+;;;;/m10..../s1 |
| InChIKey | JNUBOIODQUXJIC-GRJPVKDRSA-N |
| XLogP | 9.75 |
| TPSA | 349.68 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1590.14 |
| LogP ≤ 5 | 9.75 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane (CID 158970755) is N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane is C.C.C.CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2cc(-c3cnn(CCO)c3)cs2)NS1(=O)=O.CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2cc(-c3cnn(CCO)c3)cs2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cc(-c3cnn(CCO)c3)cs2)NS1(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane?
The InChIKey is JNUBOIODQUXJIC-GRJPVKDRSA-N. The full InChI is InChI=1S/3C20H21ClFN5O4S2.3CH4/c3*1-26-18(20(29)24-14-2-3-16(22)15(21)7-14)8-17(25-33(26,30)31)19-6-12(11-32-19)13-9-23-27(10-13)4-5-28;;;/h3*2-3,6-7,9-11,17-18,25,28H,4-5,8H2,1H3,(H,24,29);3*1H4/t2*17-,18+;;;;/m10..../s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane?
N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane has a molecular weight of 1590.14 g/mol, XLogP of 9.75, 18 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane is sourced from PubChem (CID 158970755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158970755 — identifiers, structure, computed properties (public domain)
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